MMsINC Database Search


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MMsINC code: MMs01685593

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

s1cc(nc1C)-c1cc(NC(=O)COc2cc3CCCc3cc2)ccc1

InChI:

InChI=1/C21H20N2O2S/c1-14-22-20(13-26-14)17-6-3-7-18(10-17)23-21(24)12-25-19-9-8-15-4-2-5-16(15)11-19/h3,6-11,13H,2,4-5,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9846 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -6.04981	SlogP: 4.62466	Reactive groups: 0

Topological Properties
Globularity: 0.0192368	Sterimol/B1: 2.28373	Sterimol/B2: 2.55622	Sterimol/B3: 4.05865
Sterimol/B4: 9.93182	Sterimol/L: 18.7995

Surface and Volume Properties
Accessible surface: 654.781	Positive charged surface: 390.882	Negative charged surface: 263.899	Volume: 347.25
Hydrophobic surface: 595.341	Hydrophilic surface: 59.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.